4UV

5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine

Created:	2015-06-02
Last modified:	2016-05-11

Find Related PDB Entry
1 entries where 4UV is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	4
Bond Count	56
Aromatic Bond Count	10

2D diagram of 4UV

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (E)-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]prop-2-enoate
Formula	C₁₉ H₁₈ N₅ O₁₀ P
Molecular Weight	507.347
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OP(OC([C@H]=CC=1C=CC(=O)C(C=1)=O)=O)(OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)=O
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)C=CC4=CC(=O)C(=O)C=C4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C=CC4=CC(=O)C(=O)C=C4)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)/C=C/C4=CC(=O)C(=O)C=C4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)/C=C/C4=CC(=O)C(=O)C=C4)O)O)N
InChI	InChI	1.03	InChI=1S/C19H18N5O10P/c20-17-14-18(22-7-21-17)24(8-23-14)19-16(29)15(28)12(33-19)6-32-35(30,31)34-13(27)4-2-9-1-3-10(25)11(26)5-9/h1-5,7-8,12,15-16,19,28-29H,6H2,(H,30,31)(H2,20,21,22)/b4-2+/t12-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	SRUDBSRTEMWJHC-LNTBVICDSA-N

Related Resource References

Resource Name	Reference
PubChem	137348287

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.